N1,N4-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[(1-methyl-2-pyridin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]terephthalamide ditosylate Formula: C46H44N6O8S2 MolecularWeight: 873.00696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=CC=[N+]5C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=CC=[N+]5C

InChI

InChI=1S/C32H28N6O2.2C7H8O3S/c1-37-21-5-3-7-29(37)33-25-13-17-27(18-14-25)35-31(39)23-9-11-24(12-10-23)32(40)36-28-19-15-26(16-20-28)34-30-8-4-6-22-38(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,39,40);2*2-5H,1H3,(H,8,9,10)